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Home> Hot Product Listed E   > ethyl[(4-methoxyphenyl)(pyridin-3-yl)methyl]amine
117291-16-4 structure

ethyl[(4-methoxyphenyl)(pyridin-3-yl)methyl]amine

Iupac Name:3-(4-fluorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CAS No.:117291-16-4
Molecular Weight:279.191
Molecular Formula:C11H10F3NO5S (isomer)
Names and Identifiers
Synonyms

AC1Q31FC AKOS009521048 CHEMBL3496397 EN300-72295 MCULE-8466407645 MOLPORT-015-071-383 NE50439 Z1222278736

Inchi
InChI=1S/C11H9F4NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)
InChkey
NPQRPZRZZQVZIJ-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C(CC(=O)O)NC(=O)C(F)(F)F)F
Isomers Smiles
C1=CC(=CC=C1[C@@H](CC(=O)[O-])NC(=O)C(F)(F)F)F
Properties
Melting Point
135-137°C
Vapour
6.71E-07mmHg at 25°C
Safety and Handling
Safety Statements
Hazard Codes XiHazard Note Irritant
HazardClass
IRRITANT
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:279.191g/mol
  • Molecular Formula:C11H10F3NO5S
  • Compound Is Canonicalized:True
  • Exact Mass:279.052
  • Monoisotopic Mass:279.052
  • Complexity:337
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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